2-bromo-4-methoxy-3-methylsulfanylpyridine

C7H8BrNOS — CID 172624370

IUPAC2-bromo-4-methoxy-3-methylsulfanylpyridine
SMILESCOc1ccnc(Br)c1SC
InChIInChI=1S/C7H8BrNOS/c1-10-5-3-4-9-7(8)6(5)11-2/h3-4H,1-2H3
InChIKeyHUMLNXRDBFNJLC-UHFFFAOYSA-N
MW234.12 g/mol
LogP2.57
Rot. Bonds2

About 2-bromo-4-methoxy-3-methylsulfanylpyridine

2-bromo-4-methoxy-3-methylsulfanylpyridine (PubChem CID 172624370) has the molecular formula C7H8BrNOS and a molecular weight of 234.12 g/mol. Its IUPAC name is 2-bromo-4-methoxy-3-methylsulfanylpyridine.

Molecular Properties

Compound Name2-bromo-4-methoxy-3-methylsulfanylpyridine
PubChem CID172624370
Molecular FormulaC7H8BrNOS
Molecular Weight234.12 g/mol
Exact Mass232.95
IUPAC Name2-bromo-4-methoxy-3-methylsulfanylpyridine
SMILESCOc1ccnc(Br)c1SC
InChIInChI=1S/C7H8BrNOS/c1-10-5-3-4-9-7(8)6(5)11-2/h3-4H,1-2H3
InChIKeyHUMLNXRDBFNJLC-UHFFFAOYSA-N
XLogP2.57
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.12
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxy-3-methylsulfanylpyridine?
The IUPAC name of 2-bromo-4-methoxy-3-methylsulfanylpyridine (CID 172624370) is 2-bromo-4-methoxy-3-methylsulfanylpyridine.
What is the SMILES notation for 2-bromo-4-methoxy-3-methylsulfanylpyridine?
The canonical SMILES for 2-bromo-4-methoxy-3-methylsulfanylpyridine is COc1ccnc(Br)c1SC.
What is the InChIKey of 2-bromo-4-methoxy-3-methylsulfanylpyridine?
The InChIKey is HUMLNXRDBFNJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNOS/c1-10-5-3-4-9-7(8)6(5)11-2/h3-4H,1-2H3.
What are the key properties of 2-bromo-4-methoxy-3-methylsulfanylpyridine?
2-bromo-4-methoxy-3-methylsulfanylpyridine has a molecular weight of 234.12 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxy-3-methylsulfanylpyridine is sourced from PubChem (CID 172624370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).